MMsINC Database Search


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MMsINC code: MMs02426907

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O=C(N)C1CCCc2c1cccc2

InChI:

InChI=1/C11H13NO/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7H2,(H2,12,13)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0553 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -2.78734	SlogP: 1.59177	Reactive groups: 0

Topological Properties
Globularity: 0.120559	Sterimol/B1: 3.09029	Sterimol/B2: 3.29877	Sterimol/B3: 3.37548
Sterimol/B4: 6.65647	Sterimol/L: 10.0032

Surface and Volume Properties
Accessible surface: 369.943	Positive charged surface: 234.251	Negative charged surface: 135.692	Volume: 178.625
Hydrophobic surface: 277.834	Hydrophilic surface: 92.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.